(2S)-2-(benzylamino)-3-phenylbutanoic acid

C17H19NO2 — CID 141046976

IUPAC(2S)-2-(benzylamino)-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C17H19NO2/c1-13(15-10-6-3-7-11-15)16(17(19)20)18-12-14-8-4-2-5-9-14/h2-11,13,16,18H,12H2,1H3,(H,19,20)/t13?,16-/m0/s1
InChIKeyHWKVSYXQRSYMBU-VYIIXAMBSA-N
MW269.34 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-(benzylamino)-3-phenylbutanoic acid

(2S)-2-(benzylamino)-3-phenylbutanoic acid (PubChem CID 141046976) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-phenylbutanoic acid
PubChem CID141046976
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(2S)-2-(benzylamino)-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C17H19NO2/c1-13(15-10-6-3-7-11-15)16(17(19)20)18-12-14-8-4-2-5-9-14/h2-11,13,16,18H,12H2,1H3,(H,19,20)/t13?,16-/m0/s1
InChIKeyHWKVSYXQRSYMBU-VYIIXAMBSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
2-hydrazinyl-3-phenylbutanoic acid
CID 55280832
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid
CID 174279666
2-acetamido-3-phenylbutanoic acid
CID 14036079
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
2-amino-2-(benzylamino)acetic acid
CID 142782950
2-[(benzylamino)-phenylmethyl]propanedioic acid
CID 19764581
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-phenylbutanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-phenylbutanoic acid (CID 141046976) is (2S)-2-(benzylamino)-3-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-phenylbutanoic acid is CC(c1ccccc1)[C@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzylamino)-3-phenylbutanoic acid?
The InChIKey is HWKVSYXQRSYMBU-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13(15-10-6-3-7-11-15)16(17(19)20)18-12-14-8-4-2-5-9-14/h2-11,13,16,18H,12H2,1H3,(H,19,20)/t13?,16-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-phenylbutanoic acid?
(2S)-2-(benzylamino)-3-phenylbutanoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-phenylbutanoic acid is sourced from PubChem (CID 141046976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).